DMI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.30Å | 1.29Å | Aromatic |
| N1 | C5 | sing | 1.34Å | 1.30Å | Aromatic |
| N1 | HN1 | sing | 0.97Å | 0.96Å | |
| C2 | CM2 | sing | 1.51Å | 1.45Å | |
| C2 | N3 | sing | 1.35Å | 1.30Å | Aromatic |
| CM2 | HM21 | sing | 1.09Å | 1.12Å | |
| CM2 | HM22 | sing | 1.09Å | 1.11Å | |
| CM2 | HM23 | sing | 1.09Å | 1.12Å | |
| N3 | CM3 | sing | 1.46Å | 1.48Å | |
| N3 | C4 | sing | 1.37Å | 1.30Å | Aromatic |
| CM3 | HM31 | sing | 1.09Å | 1.12Å | |
| CM3 | HM32 | sing | 1.09Å | 1.11Å | |
| CM3 | HM33 | sing | 1.09Å | 1.12Å | |
| C4 | C5 | doub | 1.35Å | 1.37Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C5 | 112.7° | 109.3° |
| C2 | N1 | HN1 | 120.7° | 125.4° |
| N1 | C2 | CM2 | 126.1° | 125.6° |
| N1 | C2 | N3 | 104.8° | 108.7° |
| C5 | N1 | HN1 | 123.5° | 125.3° |
| N1 | C5 | C4 | 104.9° | 108.0° |
| N1 | C5 | H5 | 125.6° | 126.1° |
| CM2 | C2 | N3 | 129.0° | 125.6° |
| C2 | CM2 | HM21 | 126.0° | 109.5° |
| C2 | CM2 | HM22 | 106.4° | 109.5° |
| C2 | CM2 | HM23 | 106.4° | 109.4° |
| C2 | N3 | CM3 | 125.5° | 126.4° |
| C2 | N3 | C4 | 112.5° | 107.1° |
| HM21 | CM2 | HM22 | 106.4° | 109.5° |
| HM21 | CM2 | HM23 | 106.3° | 109.4° |
| HM22 | CM2 | HM23 | 103.2° | 109.5° |
| CM3 | N3 | C4 | 122.0° | 126.4° |
| N3 | CM3 | HM31 | 125.5° | 109.5° |
| N3 | CM3 | HM32 | 106.6° | 109.5° |
| N3 | CM3 | HM33 | 106.6° | 109.4° |
| N3 | C4 | C5 | 105.1° | 106.9° |
| N3 | C4 | H4 | 125.4° | 126.6° |
| HM31 | CM3 | HM32 | 106.6° | 109.5° |
| HM31 | CM3 | HM33 | 106.5° | 109.5° |
| HM32 | CM3 | HM33 | 103.0° | 109.5° |
| C5 | C4 | H4 | 129.6° | 126.6° |
| C4 | C5 | H5 | 129.5° | 126.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C5 | HN1 | 160.3° | 179.7° |
| N1 | C2 | CM2 | N3 | 173.9° | 179.5° |
| N1 | C2 | CM2 | HM21 | 180.0° | 89.9° |
| N1 | C2 | CM2 | HM22 | 54.8° | 150.0° |
| N1 | C2 | CM2 | HM23 | 54.8° | 30.0° |
| N1 | C2 | N3 | CM3 | 178.6° | 179.8° |
| N1 | C2 | N3 | C4 | 0.3° | 0.4° |
| C2 | N1 | C5 | C4 | 0.2° | 0.3° |
| C2 | N1 | C5 | H5 | 179.7° | 179.8° |
| C5 | N1 | C2 | CM2 | 174.8° | 179.9° |
| C5 | N1 | C2 | N3 | 0.3° | 0.5° |
| N1 | C5 | C4 | N3 | 0.0° | 0.0° |
| N1 | C5 | C4 | H5 | 180.0° | 179.9° |
| N1 | C5 | C4 | H4 | 180.0° | 179.9° |
| HN1 | N1 | C2 | CM2 | 24.3° | 0.3° |
| HN1 | N1 | C2 | N3 | 160.6° | 179.9° |
| HN1 | N1 | C5 | C4 | 160.1° | 180.0° |
| HN1 | N1 | C5 | H5 | 19.9° | 0.1° |
| C2 | CM2 | HM21 | HM22 | 125.3° | 120.0° |
| C2 | CM2 | HM21 | HM23 | 125.2° | 119.9° |
| C2 | CM2 | HM22 | HM23 | 111.8° | 120.0° |
| CM2 | C2 | N3 | CM3 | 6.5° | 0.2° |
| CM2 | C2 | N3 | C4 | 174.6° | 180.0° |
| N3 | C2 | CM2 | HM21 | 6.1° | 90.6° |
| N3 | C2 | CM2 | HM22 | 131.3° | 29.5° |
| N3 | C2 | CM2 | HM23 | 119.1° | 149.5° |
| C2 | N3 | CM3 | C4 | 178.8° | 179.7° |
| C2 | N3 | CM3 | HM31 | 180.0° | 149.7° |
| C2 | N3 | CM3 | HM32 | 54.7° | 90.3° |
| C2 | N3 | CM3 | HM33 | 54.7° | 29.7° |
| C2 | N3 | C4 | C5 | 0.2° | 0.3° |
| C2 | N3 | C4 | H4 | 179.8° | 179.8° |
| HM21 | CM2 | HM22 | HM23 | 111.7° | 120.0° |
| N3 | CM3 | HM31 | HM32 | 125.3° | 120.0° |
| N3 | CM3 | HM31 | HM33 | 125.3° | 120.0° |
| N3 | CM3 | HM32 | HM33 | 112.0° | 119.9° |
| CM3 | N3 | C4 | C5 | 178.8° | 180.0° |
| CM3 | N3 | C4 | H4 | 1.2° | 0.1° |
| C4 | N3 | CM3 | HM31 | 1.2° | 30.0° |
| C4 | N3 | CM3 | HM32 | 124.1° | 90.0° |
| C4 | N3 | CM3 | HM33 | 126.4° | 150.0° |
| N3 | C4 | C5 | H4 | 180.0° | 180.0° |
| N3 | C4 | C5 | H5 | 179.9° | 180.0° |
| HM31 | CM3 | HM32 | HM33 | 111.9° | 120.0° |
| H4 | C4 | C5 | H5 | 0.1° | 0.0° |
